VASP started normally but didn't compute.
Posted: Thu Apr 27, 2023 2:58 pm
I have a configuration with 4 elements, the symetry is a little bit low but I couldn't do anything on that. The VASP seems to start normally but then got stuck and didn't compute, why is this? Here's the output file and my INCAR:
INCAR:
Can someone help me figure out why the calculation got stuck?
Code: Select all
[i][i][i][size=85]running on 32 total cores
distrk: each k-point on 32 cores, 1 groups
distr: one band on 1 cores, 32 groups
using from now: INCAR
vasp.6.1.1 19Jun20 (build Sep 12 2020 12:57:43) complex
POSCAR found type information on POSCAR TiV N H
POSCAR found : 4 types and 97 ions
scaLAPACK will be used
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 4 - approx SQRT(number of cores). |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing!!!! |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Pade appr. of Perdew
POSCAR found type information on POSCAR TiV N H
POSCAR found : 4 types and 97 ions
POSCAR, INCAR and KPOINTS ok, starting setup[/size]
[/i][/i][/i]
Code: Select all
[i][size=85]PREC = Normal
ISMEAR = 0
SIGMA = 0.1
ALGO= Normal
NSW=150
NELM=160
NELMIN = 6
IBRION = 2
ISIF = 3
ENCUT = 500
AMIX=0.02
BMIX=0.0001
EDIFFG=-0.01
EDIFF=1E-7
#NCORE=4
SIGMA = 0.06
POTIM = 0.05
LWAVE=.False.
LCHARG=.False.
ISYM = 0
LREAL= Auto[/size][/i]